3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine

C25H25ClN4O3 — CID 53362811

About 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine

3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine (PubChem CID 53362811) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine
• PubChem CID: 53362811
• Molecular Formula: C25H25ClN4O3
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.16
• IUPAC Name: 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine
• SMILES: C/C(=N\OCCN1CCOCC1)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1
• InChI: InChI=1S/C25H25ClN4O3/c1-17(29-33-15-12-30-10-13-31-14-11-30)18-6-8-19(9-7-18)27-24-20-4-2-3-5-22(20)28-25-23(24)21(26)16-32-25/h2-9,16H,10-15H2,1H3,(H,27,28)/b29-17+
• InChIKey: OJYLUNVSKKVXLE-STBIYBPSSA-N
• XLogP: 5.45
• TPSA: 72.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine?

The IUPAC name of 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine (CID 53362811) is 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine.

What is the SMILES notation for 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine?

The canonical SMILES for 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine is C/C(=N\OCCN1CCOCC1)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1.

What is the InChIKey of 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine?

The InChIKey is OJYLUNVSKKVXLE-STBIYBPSSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-17(29-33-15-12-30-10-13-31-14-11-30)18-6-8-19(9-7-18)27-24-20-4-2-3-5-22(20)28-25-23(24)21(26)16-32-25/h2-9,16H,10-15H2,1H3,(H,27,28)/b29-17+.

What are the key properties of 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine?

3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine has a molecular weight of 464.95 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine is sourced from PubChem (CID 53362811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).